CID 20593234

Benthiavalicarb

Structural Information

Molecular Formula
C15H18FN3O3S
SMILES
C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O
InChI
InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1
InChIKey
VVSLYIKSEBPRSN-PELKAZGASA-N
Compound name
[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

18374
Patents

339.1053 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11258 176.3
[M+Na]+ 362.09452 181.8
[M-H]- 338.09802 177.2
[M+NH4]+ 357.13912 190.4
[M+K]+ 378.06846 178.9
[M+H-H2O]+ 322.10256 168.7
[M+HCOO]- 384.10350 189.7
[M+CH3COO]- 398.11915 213.0
[M+Na-2H]- 360.07997 174.1
[M]+ 339.10475 178.4
[M]- 339.10585 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe